PC-Compounds ::= {
{
id {
id cid 70696849
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148
},
element {
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
83,
84,
88,
89,
91,
92
},
aid2 {
8,
21,
23,
70,
10,
22,
25,
71,
9,
17,
24,
26,
27,
28,
29,
83,
52,
54,
56,
57,
60,
61,
50,
53,
58,
64,
67,
51,
119,
55,
122,
62,
71,
63,
70,
59,
123,
69,
65,
127,
68,
83,
66,
128,
130,
131,
134,
147,
148,
54,
72,
74,
57,
73,
76,
60,
75,
77,
67,
81,
82,
74,
78,
76,
79,
77,
80,
72,
88,
73,
89,
75,
91,
82,
84,
81,
92,
85,
88,
86,
89,
87,
91,
85,
138,
139,
86,
140,
141,
87,
143,
144,
90,
92,
90,
145,
146,
51,
54,
93,
52,
94,
62,
96,
55,
57,
95,
97,
56,
98,
63,
99,
100,
59,
60,
101,
61,
102,
103,
68,
104,
105,
106,
107,
108,
65,
69,
109,
66,
110,
67,
111,
112,
113,
114,
115,
116,
117,
118,
120,
121,
78,
79,
124,
80,
125,
126,
85,
86,
87,
84,
129,
132,
133,
90,
135,
136,
137,
142
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 8,
top 54,
bottom 51,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 12,
top 50,
bottom 52,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 5,
top 51,
bottom 62,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 9,
top 57,
bottom 55,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 30,
bottom 50,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 53,
bottom 56,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 55,
bottom 63,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 31,
bottom 53,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 60,
bottom 59,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 16,
top 58,
bottom 61,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 32,
bottom 58,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 68,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 65,
bottom 69,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 18,
top 66,
bottom 64,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 67,
bottom 65,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 11,
top 33,
bottom 66,
below 112,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148
},
conformers {
{
x {
{ 130966, 10, -4 },
{ 183511, 10, -4 },
{ 66126, 10, -4 },
{ 203692, 10, -4 },
{ 163591, 10, -4 },
{ 96491, 10, -4 },
{ 205936, 10, -4 },
{ 140094, 10, -4 },
{ 71111, 10, -4 },
{ 193296, 10, -4 },
{ 50239, 10, -4 },
{ 140132, 10, -4 },
{ 83929, 10, -4 },
{ 170619, 10, -4 },
{ 113737, 10, -4 },
{ 180539, 10, -4 },
{ 61141, 10, -4 },
{ 29509, 10, -4 },
{ 200061, 10, -4 },
{ 25022, 10, -4 },
{ 135049, 10, -4 },
{ 181449, 10, -4 },
{ 126883, 10, -4 },
{ 57457, 10, -4 },
{ 185573, 10, -4 },
{ 74795, 10, -4 },
{ 210396, 10, -4 },
{ 196272, 10, -4 },
{ 211111, 10, -4 },
{ 160773, 10, -4 },
{ 83868, 10, -4 },
{ 213999, 10, -4 },
{ 43882, 10, -4 },
{ 160718, 10, -4 },
{ 83868, 10, -4 },
{ 223414, 10, -4 },
{ 178902, 10, -4 },
{ 65746, 10, -4 },
{ 227554, 10, -4 },
{ 50479, 10, -4 },
{ 26552, 10, -4 },
{ 187511, 10, -4 },
{ 57086, 10, -4 },
{ 243353, 10, -4 },
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{ 65746, 10, -4 },
{ 245104, 10, -4 },
{ 24801, 10, -4 },
{ 38848, 10, -4 },
{ 148194, 10, -4 },
{ 148212, 10, -4 },
{ 157728, 10, -4 },
{ 81111, 10, -4 },
{ 1577, 10, -2 },
{ 87003, 10, -4 },
{ 96508, 10, -4 },
{ 86975, 10, -4 },
{ 196403, 10, -4 },
{ 190539, 10, -4 },
{ 205919, 10, -4 },
{ 196431, 10, -4 },
{ 160834, 10, -4 },
{ 104609, 10, -4 },
{ 46156, 10, -4 },
{ 36213, 10, -4 },
{ 34151, 10, -4 },
{ 4282, 10, -3 },
{ 193357, 10, -4 },
{ 51141, 10, -4 },
{ 121837, 10, -4 },
{ 173726, 10, -4 },
{ 170225, 10, -4 },
{ 74406, 10, -4 },
{ 154909, 10, -4 },
{ 223455, 10, -4 },
{ 89704, 10, -4 },
{ 213973, 10, -4 },
{ 17019, 10, -3 },
{ 74406, 10, -4 },
{ 229305, 10, -4 },
{ 365, 10, -2 },
{ 52504, 10, -4 },
{ 196987, 10, -4 },
{ 40599, 10, -4 },
{ 178833, 10, -4 },
{ 65746, 10, -4 },
{ 239254, 10, -4 },
{ 187545, 10, -4 },
{ 57086, 10, -4 },
{ 34749, 10, -4 },
{ 237503, 10, -4 },
{ 20702, 10, -4 },
{ 142675, 10, -4 },
{ 149192, 10, -4 },
{ 78287, 10, -4 },
{ 163853, 10, -4 },
{ 153308, 10, -4 },
{ 91395, 10, -4 },
{ 102028, 10, -4 },
{ 91352, 10, -4 },
{ 190277, 10, -4 },
{ 187734, 10, -4 },
{ 204938, 10, -4 },
{ 200822, 10, -4 },
{ 160629, 10, -4 },
{ 154696, 10, -4 },
{ 108084, 10, -4 },
{ 100156, 10, -4 },
{ 52348, 10, -4 },
{ 38425, 10, -4 },
{ 33837, 10, -4 },
{ 37626, 10, -4 },
{ 189548, 10, -4 },
{ 187878, 10, -4 },
{ 45311, 10, -4 },
{ 52207, 10, -4 },
{ 125313, 10, -4 },
{ 117385, 10, -4 },
{ 14079, 10, -3 },
{ 17352, 10, -3 },
{ 167588, 10, -4 },
{ 88086, 10, -4 },
{ 177448, 10, -4 },
{ 148709, 10, -4 },
{ 95904, 10, -4 },
{ 208944, 10, -4 },
{ 23446, 10, -4 },
{ 2, 10, 0 },
{ 58159, 10, -4 },
{ 131413, 10, -4 },
{ 175556, 10, -4 },
{ 193179, 10, -4 },
{ 191508, 10, -4 },
{ 52093, 10, -4 },
{ 192925, 10, -4 },
{ 51716, 10, -4 },
{ 240045, 10, -4 },
{ 184157, 10, -4 },
{ 173419, 10, -4 },
{ 60377, 10, -4 },
{ 71115, 10, -4 },
{ 14534, 10, -4 },
{ 251272, 10, -4 },
{ 242563, 10, -4 },
{ 35222, 10, -4 },
{ 45017, 10, -4 },
{ 20849, 10, -3 },
{ 190372, 10, -4 }
},
y {
{ -2782, 10, -3 },
{ 10169, 10, -4 },
{ -27669, 10, -4 },
{ 71788, 10, -4 },
{ -21066, 10, -4 },
{ -41382, 10, -4 },
{ 3481, 10, -3 },
{ -31903, 10, -4 },
{ -36338, 10, -4 },
{ 12231, 10, -4 },
{ -1185, 10, -4 },
{ -10148, 10, -4 },
{ -18759, 10, -4 },
{ -1398, 10, -4 },
{ -29601, 10, -4 },
{ 29854, 10, -4 },
{ -19, 10, -1 },
{ -16671, 10, -4 },
{ 54852, 10, -4 },
{ 4617, 10, -4 },
{ -18692, 10, -4 },
{ 19954, 10, -4 },
{ -36949, 10, -4 },
{ -32654, 10, -4 },
{ 384, 10, -4 },
{ -22684, 10, -4 },
{ 79208, 10, -4 },
{ 78492, 10, -4 },
{ 65084, 10, -4 },
{ -38662, 10, -4 },
{ -5396, 10, -3 },
{ 18918, 10, -4 },
{ 15462, 10, -4 },
{ -54757, 10, -4 },
{ -70055, 10, -4 },
{ 5865, 10, -4 },
{ -36772, 10, -4 },
{ -52008, 10, -4 },
{ 31103, 10, -4 },
{ 30143, 10, -4 },
{ 2111, 10, -3 },
{ -51802, 10, -4 },
{ -67008, 10, -4 },
{ 24004, 10, -4 },
{ -66772, 10, -4 },
{ -82008, 10, -4 },
{ 6772, 10, -4 },
{ 38341, 10, -4 },
{ 48473, 10, -4 },
{ -2604, 10, -3 },
{ -1604, 10, -3 },
{ -12966, 10, -4 },
{ -36355, 10, -4 },
{ -29146, 10, -4 },
{ -28275, 10, -4 },
{ -31382, 10, -4 },
{ -44455, 10, -4 },
{ 21736, 10, -4 },
{ 29837, 10, -4 },
{ 2481, 10, -3 },
{ 37917, 10, -4 },
{ -3461, 10, -4 },
{ -25518, 10, -4 },
{ -10314, 10, -4 },
{ -9251, 10, -4 },
{ 534, 10, -4 },
{ 5519, 10, -4 },
{ 47432, 10, -4 },
{ -18983, 10, -4 },
{ -23737, 10, -4 },
{ 8107, 10, -4 },
{ -41742, 10, -4 },
{ -57008, 10, -4 },
{ -46689, 10, -4 },
{ 21982, 10, -4 },
{ -62008, 10, -4 },
{ 8977, 10, -4 },
{ -51742, 10, -4 },
{ -67008, 10, -4 },
{ 13871, 10, -4 },
{ 2212, 10, -3 },
{ 2041, 10, -3 },
{ 64368, 10, -4 },
{ 31242, 10, -4 },
{ -56772, 10, -4 },
{ -72008, 10, -4 },
{ 14882, 10, -4 },
{ -41802, 10, -4 },
{ -57008, 10, -4 },
{ 39352, 10, -4 },
{ 32114, 10, -4 },
{ 2922, 10, -3 },
{ -23215, 10, -4 },
{ -9918, 10, -4 },
{ -41874, 10, -4 },
{ -12007, 10, -4 },
{ -33523, 10, -4 },
{ -23898, 10, -4 },
{ -34206, 10, -4 },
{ -48847, 10, -4 },
{ 20777, 10, -4 },
{ 35366, 10, -4 },
{ 18688, 10, -4 },
{ 42293, 10, -4 },
{ 2736, 10, -4 },
{ -2587, 10, -4 },
{ -20384, 10, -4 },
{ -21203, 10, -4 },
{ -1, 10, 0 },
{ -15043, 10, -4 },
{ 6726, 10, -4 },
{ 8905, 10, -4 },
{ 52325, 10, -4 },
{ 44531, 10, -4 },
{ -21093, 10, -4 },
{ -2509, 10, -3 },
{ -18603, 10, -4 },
{ -19422, 10, -4 },
{ -3983, 10, -4 },
{ 14303, 10, -4 },
{ 898, 10, -3 },
{ -14159, 10, -4 },
{ 35229, 10, -4 },
{ -46668, 10, -4 },
{ -62008, 10, -4 },
{ 535, 10, -3 },
{ -15372, 10, -4 },
{ 981, 10, -4 },
{ 17869, 10, -4 },
{ -1367, 10, -3 },
{ 2188, 10, -3 },
{ 6926, 10, -3 },
{ 61467, 10, -4 },
{ -29544, 10, -4 },
{ -38721, 10, -4 },
{ -53908, 10, -4 },
{ 37769, 10, -4 },
{ -6989, 10, -3 },
{ -69853, 10, -4 },
{ -85108, 10, -4 },
{ -85108, 10, -4 },
{ 28593, 10, -4 },
{ 7398, 10, -4 },
{ 1117, 10, -4 },
{ 53502, 10, -4 },
{ 491, 10, -2 },
{ 85108, 10, -4 },
{ 76587, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
48,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
64,
65,
66,
67,
72,
73,
75,
78,
79,
80,
81,
84
},
aid2 {
72,
74,
73,
76,
75,
77,
81,
82,
74,
78,
76,
79,
77,
80,
72,
88,
73,
89,
75,
91,
82,
84,
81,
92,
85,
88,
86,
89,
87,
91,
90,
92,
8,
12,
62,
9,
30,
13,
63,
31,
10,
16,
32,
68,
69,
18,
20,
33,
78,
79,
80,
85,
86,
87,
84,
90
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 272, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 41
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 25
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosph
oryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3
-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-t
etrahydrofuran-2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]me
thoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphosphonic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphos
phoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyo
xolan-2-yl]methoxymethylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-
hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]me
thoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(
6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5
-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]
oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-ox
olan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy
methylphosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-
yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofur
an-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]me
thoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethy
lphosphonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C43H56N20O25P4/c44-32-20-36(52-5-48-32)60(9-56-20
)40-28(68)24(64)19(82-40)4-81-92(76,77)88-31-27(67)18(85-43(31)63-12-59-23-35(
47)51-8-55-39(23)63)3-80-15-91(74,75)87-30-26(66)17(84-42(30)62-11-58-22-34(46
)50-7-54-38(22)62)2-79-14-90(72,73)86-29-25(65)16(1-78-13-89(69,70)71)83-41(29
)61-10-57-21-33(45)49-6-53-37(21)61/h5-12,16-19,24-31,40-43,64-68H,1-4,13-15H2
,(H,72,73)(H,74,75)(H,76,77)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,47,51,5
5)(H2,69,70,71)/t16-,17-,18-,19-,24-,25-,26-,27-,28-,29-,30-,31-,40-,41-,42-,4
3-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CGBBVDOQYQYUTK-SCHIFCOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -115, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1376.26759534"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H56N20O25P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1376.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=N
C6=C(N=CN=C65)N)COCP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)OC1C(C(OC
1N1C=NC2=C(N=CN=C21)N)COCP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COCP(=O)(O)O[C@@H]7[C@@H](
[C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=N
C2=C(N=CN=C21)N)COCP(=O)(O)O)O)O)O)O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 651, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1376.26759534"
}
},
count {
heavy-atom 92,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}